CID 71594986

[(2s,3z)-3-ethylidene-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]fluoren-2-yl]-methylene-[?]ol

Structural Information

Molecular Formula
C39H42N2O
SMILES
C/C=C\1/CC2CCC3=C(C2C[C@@H]1C4=CN5[C@H]6[C@H]([C@@H]4O)[C@H]7C[C@H]8C6(CCN8CC7=C)C9=CC=CC=C95)CC1=CC=CC=C31
InChI
InChI=1S/C39H42N2O/c1-3-23-16-25-12-13-27-26-9-5-4-8-24(26)17-31(27)30(25)18-29(23)32-21-41-34-11-7-6-10-33(34)39-14-15-40-20-22(2)28(19-35(39)40)36(37(32)42)38(39)41/h3-11,21,25,28-30,35-38,42H,2,12-20H2,1H3/b23-3-/t25?,28-,29-,30?,35-,36-,37+,38-,39?/m0/s1
InChIKey
OMANNQBASKQKJR-XEHCHVKCSA-N
Compound name
(11S,12R,13R,19S,21S)-10-[(2S,3Z)-3-ethylidene-1,2,4,4a,5,6,11,11b-octahydrobenzo[a]fluoren-2-yl]-14-methylidene-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,9-tetraen-11-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.3297 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.33698 223.2
[M+Na]+ 577.31892 224.3
[M-H]- 553.32242 227.3
[M+NH4]+ 572.36352 237.4
[M+K]+ 593.29286 211.8
[M+H-H2O]+ 537.32696 209.1
[M+HCOO]- 599.32790 218.2
[M+CH3COO]- 613.34355 224.8
[M+Na-2H]- 575.30437 211.0
[M]+ 554.32915 213.8
[M]- 554.33025 213.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.